methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid

C8H19BN2O — CID 59142730

IUPACmethyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid
SMILESCB(O)N[C@H]1CCCN(C)CC1
InChIInChI=1S/C8H19BN2O/c1-9(12)10-8-4-3-6-11(2)7-5-8/h8,10,12H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyGPXVUFUAUGJJAB-QMMMGPOBSA-N
MW170.07 g/mol
LogP0.17
Rot. Bonds2

About methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid

methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid (PubChem CID 59142730) has the molecular formula C8H19BN2O and a molecular weight of 170.07 g/mol. Its IUPAC name is methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid
PubChem CID59142730
Molecular FormulaC8H19BN2O
Molecular Weight170.07 g/mol
Exact Mass170.16
IUPAC Namemethyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid
SMILESCB(O)N[C@H]1CCCN(C)CC1
InChIInChI=1S/C8H19BN2O/c1-9(12)10-8-4-3-6-11(2)7-5-8/h8,10,12H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyGPXVUFUAUGJJAB-QMMMGPOBSA-N
XLogP0.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.07
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-Azepan-1-yl-1-methyl-propylamine
CID 6484166
(3-Azepan-1-ylbutyl)amine
CID 23005514
1-Butylazepan-4-amine
CID 53660101
1-Propan-2-ylazepan-4-amine
CID 58464871
N-[(4S)-azepan-4-yl]-methylboronamidic acid
CID 59142683
N-[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]-methylboronamidic acid
CID 59142687
1-Ethylazepan-4-amine
CID 65072771
[5-Amino-7-(4-methyl-1,4-diazepan-1-yl)heptyl]boronic acid
CID 68063889
[5-Amino-7-(3-methyl-1,3-diazepan-1-yl)heptyl]boronic acid
CID 68064458
[5-Amino-7-(diethylamino)heptyl]boronic acid
CID 88577020
(4R)-1-ethylazepan-4-amine
CID 96219482
(4S)-1-propan-2-ylazepan-4-amine
CID 96223854

Frequently Asked Questions

What is the IUPAC name of methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid?
The IUPAC name of methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid (CID 59142730) is methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid.
What is the SMILES notation for methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid?
The canonical SMILES for methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid is CB(O)N[C@H]1CCCN(C)CC1.
What is the InChIKey of methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid?
The InChIKey is GPXVUFUAUGJJAB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H19BN2O/c1-9(12)10-8-4-3-6-11(2)7-5-8/h8,10,12H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid?
methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid has a molecular weight of 170.07 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid is sourced from PubChem (CID 59142730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).